[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium

C27H28BrO5S+ — CID 156683866

IUPAC[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C27H28BrO5S/c1-26(2,3)33-25(30)32-20-13-17-23(18-14-20)34(21-9-7-6-8-10-21)22-15-11-19(12-16-22)31-24(29)27(4,5)28/h6-18H,1-5H3/q+1
InChIKeyDICSWZOGQZHNCR-UHFFFAOYSA-N
MW544.49 g/mol
LogP7.17
Rot. Bonds6

About [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium

[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium (PubChem CID 156683866) has the molecular formula C27H28BrO5S+ and a molecular weight of 544.49 g/mol. Its IUPAC name is [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
PubChem CID156683866
Molecular FormulaC27H28BrO5S+
Molecular Weight544.49 g/mol
Exact Mass543.08
IUPAC Name[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1
InChIInChI=1S/C27H28BrO5S/c1-26(2,3)33-25(30)32-20-13-17-23(18-14-20)34(21-9-7-6-8-10-21)22-15-11-19(12-16-22)31-24(29)27(4,5)28/h6-18H,1-5H3/q+1
InChIKeyDICSWZOGQZHNCR-UHFFFAOYSA-N
XLogP7.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-iodophenyl) carbonate
CID 22345872
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The IUPAC name of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium (CID 156683866) is [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium.
What is the SMILES notation for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The canonical SMILES for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium is CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccc(OC(=O)C(C)(C)Br)cc2)cc1.
What is the InChIKey of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The InChIKey is DICSWZOGQZHNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrO5S/c1-26(2,3)33-25(30)32-20-13-17-23(18-14-20)34(21-9-7-6-8-10-21)22-15-11-19(12-16-22)31-24(29)27(4,5)28/h6-18H,1-5H3/q+1.
What are the key properties of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium has a molecular weight of 544.49 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 156683866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).